MMsINC Database Search


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MMsINC code: MMs01152796

Type: Neutral
Formula: C₂₃H₁₈F₂N₄O

SMILES:

Fc1ccc(cc1)-c1nn(c(c1)C(=O)NCCc1ncccc1)-c1ccc(F)cc1

InChI:

InChI=1/C23H18F2N4O/c24-17-6-4-16(5-7-17)21-15-22(29(28-21)20-10-8-18(25)9-11-20)23(30)27-14-12-19-3-1-2-13-26-19/h1-11,13,15H,12,14H2,(H,27,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6593 kcal/mol

Physical Properties
Molecular Weight: 404.42 g/mol	logS: -5.54713	SlogP: 4.18497	Reactive groups: 0

Topological Properties
Globularity: 0.0287297	Sterimol/B1: 2.27325	Sterimol/B2: 4.1283	Sterimol/B3: 4.88747
Sterimol/B4: 9.79498	Sterimol/L: 19.1578

Surface and Volume Properties
Accessible surface: 688.325	Positive charged surface: 375.809	Negative charged surface: 312.517	Volume: 372.5
Hydrophobic surface: 631.713	Hydrophilic surface: 56.612

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.